GENERAL INFO

Title: 000240775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.516181734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8251 -7.1134 -1.8646 7.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8426 -109.9750 -103.0653 -7.5416 17.4937 2.0671

JOB |

Energies

Energy Value Units
SCF Done: -761.516191001 Eh
Zero-point correction 0.223354 Eh
Thermal correction to Energy 0.238598 Eh
Thermal correction to Enthalpy 0.239543 Eh
Thermal correction to Gibbs Free Energy 0.179192 Eh
Sum of electronic and zero-point Energies -761.292837 Eh
Sum of electronic and thermal Energies -761.277593 Eh
Sum of electronic and thermal Enthalpies -761.276648 Eh
Sum of electronic and thermal Free Energies -761.336999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1992 7.2249 -1.0586 7.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2004 -104.9277 -104.0851 0.2208 -20.2914 6.0554

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